Get quick answers to your questions about the article from our AI researcher chatbot
{'id': 'https://openalex.org/W2746158299', 'doi': 'https://doi.org/10.1002/minf.201700076', 'title': 'Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property', 'display_name': 'Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property', 'publication_year': 2017, 'publication_date': '2017-08-16', 'ids': {'openalex': 'https://openalex.org/W2746158299', 'doi': 'https://doi.org/10.1002/minf.201700076', 'mag': '2746158299', 'pmid': 'https://pubmed.ncbi.nlm.nih.gov/28815921'}, 'language': 'en', 'primary_location': {'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/minf.201700076', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S150938958', 'display_name': 'Molecular Informatics', 'issn_l': '1868-1743', 'issn': ['1868-1743', '1868-1751'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, 'type': 'article', 'type_crossref': 'journal-article', 'indexed_in': ['crossref', 'pubmed'], 'open_access': {'is_oa': False, 'oa_status': 'closed', 'oa_url': None, 'any_repository_has_fulltext': False}, 'authorships': [{'author_position': 'first', 'author': {'id': 'https://openalex.org/A5030349744', 'display_name': 'Shoki Ochi', 'orcid': None}, 'institutions': [{'id': 'https://openalex.org/I74801974', 'display_name': 'The University of Tokyo', 'ror': 'https://ror.org/057zh3y96', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I74801974']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Shoki Ochi', 'raw_affiliation_strings': ['Department of Chemical Systems Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656 Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemical Systems Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656 Japan', 'institution_ids': ['https://openalex.org/I74801974']}]}, {'author_position': 'middle', 'author': {'id': 'https://openalex.org/A5007145690', 'display_name': 'Tomoyuki Miyao', 'orcid': 'https://orcid.org/0000-0002-8769-2702'}, 'institutions': [{'id': 'https://openalex.org/I74801974', 'display_name': 'The University of Tokyo', 'ror': 'https://ror.org/057zh3y96', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I74801974']}], 'countries': ['JP'], 'is_corresponding': False, 'raw_author_name': 'Tomoyuki Miyao', 'raw_affiliation_strings': ['Department of Chemical Systems Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656 Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemical Systems Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656 Japan', 'institution_ids': ['https://openalex.org/I74801974']}]}, {'author_position': 'last', 'author': {'id': 'https://openalex.org/A5087461964', 'display_name': 'Kimito Funatsu', 'orcid': 'https://orcid.org/0000-0002-9368-0302'}, 'institutions': [{'id': 'https://openalex.org/I74801974', 'display_name': 'The University of Tokyo', 'ror': 'https://ror.org/057zh3y96', 'country_code': 'JP', 'type': 'education', 'lineage': ['https://openalex.org/I74801974']}], 'countries': ['JP'], 'is_corresponding': True, 'raw_author_name': 'Kimito Funatsu', 'raw_affiliation_strings': ['Department of Chemical Systems Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656 Japan'], 'affiliations': [{'raw_affiliation_string': 'Department of Chemical Systems Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656 Japan', 'institution_ids': ['https://openalex.org/I74801974']}]}], 'institution_assertions': [], 'countries_distinct_count': 1, 'institutions_distinct_count': 1, 'corresponding_author_ids': ['https://openalex.org/A5087461964'], 'corresponding_institution_ids': ['https://openalex.org/I74801974'], 'apc_list': {'value': 3450, 'currency': 'USD', 'value_usd': 3450, 'provenance': 'doaj'}, 'apc_paid': None, 'fwci': 0.964, 'has_fulltext': True, 'fulltext_origin': 'ngrams', 'cited_by_count': 6, 'citation_normalized_percentile': {'value': 0.765781, 'is_in_top_1_percent': False, 'is_in_top_10_percent': False}, 'cited_by_percentile_year': {'min': 81, 'max': 82}, 'biblio': {'volume': '36', 'issue': '12', 'first_page': None, 'last_page': None}, 'is_retracted': False, 'is_paratext': False, 'primary_topic': {'id': 'https://openalex.org/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/1703', 'display_name': 'Computational Theory and Mathematics'}, 'field': {'id': 'https://openalex.org/fields/17', 'display_name': 'Computer Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, 'topics': [{'id': 'https://openalex.org/T10211', 'display_name': 'Computational Drug Discovery Methods', 'score': 1.0, 'subfield': {'id': 'https://openalex.org/subfields/1703', 'display_name': 'Computational Theory and Mathematics'}, 'field': {'id': 'https://openalex.org/fields/17', 'display_name': 'Computer Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T13180', 'display_name': 'Chemistry and Chemical Engineering', 'score': 0.9831, 'subfield': {'id': 'https://openalex.org/subfields/2304', 'display_name': 'Environmental Chemistry'}, 'field': {'id': 'https://openalex.org/fields/23', 'display_name': 'Environmental Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}, {'id': 'https://openalex.org/T11948', 'display_name': 'Machine Learning in Materials Science', 'score': 0.9822, 'subfield': {'id': 'https://openalex.org/subfields/2505', 'display_name': 'Materials Chemistry'}, 'field': {'id': 'https://openalex.org/fields/25', 'display_name': 'Materials Science'}, 'domain': {'id': 'https://openalex.org/domains/3', 'display_name': 'Physical Sciences'}}], 'keywords': [{'id': 'https://openalex.org/keywords/applicability-domain', 'display_name': 'Applicability domain', 'score': 0.9070728}, {'id': 'https://openalex.org/keywords/chemical-structure', 'display_name': 'Chemical structure', 'score': 0.4841469}, {'id': 'https://openalex.org/keywords/cheminformatics', 'display_name': 'Cheminformatics', 'score': 0.44237912}, {'id': 'https://openalex.org/keywords/molecular-descriptor', 'display_name': 'Molecular descriptor', 'score': 0.42883223}], 'concepts': [{'id': 'https://openalex.org/C164126121', 'wikidata': 'https://www.wikidata.org/wiki/Q766383', 'display_name': 'Quantitative structure–activity relationship', 'level': 2, 'score': 0.9881283}, {'id': 'https://openalex.org/C107908354', 'wikidata': 'https://www.wikidata.org/wiki/Q4781456', 'display_name': 'Applicability domain', 'level': 3, 'score': 0.9070728}, {'id': 'https://openalex.org/C189950617', 'wikidata': 'https://www.wikidata.org/wiki/Q937228', 'display_name': 'Property (philosophy)', 'level': 2, 'score': 0.5781426}, {'id': 'https://openalex.org/C175528265', 'wikidata': 'https://www.wikidata.org/wiki/Q500256', 'display_name': 'Chemical structure', 'level': 2, 'score': 0.4841469}, {'id': 'https://openalex.org/C36503486', 'wikidata': 'https://www.wikidata.org/wiki/Q11235244', 'display_name': 'Domain (mathematical analysis)', 'level': 2, 'score': 0.4812836}, {'id': 'https://openalex.org/C186060115', 'wikidata': 'https://www.wikidata.org/wiki/Q30336093', 'display_name': 'Biological system', 'level': 1, 'score': 0.45148474}, {'id': 'https://openalex.org/C68762167', 'wikidata': 'https://www.wikidata.org/wiki/Q910164', 'display_name': 'Cheminformatics', 'level': 2, 'score': 0.44237912}, {'id': 'https://openalex.org/C164923092', 'wikidata': 'https://www.wikidata.org/wiki/Q3705921', 'display_name': 'Molecular descriptor', 'level': 3, 'score': 0.42883223}, {'id': 'https://openalex.org/C185592680', 'wikidata': 'https://www.wikidata.org/wiki/Q2329', 'display_name': 'Chemistry', 'level': 0, 'score': 0.3951278}, {'id': 'https://openalex.org/C147597530', 'wikidata': 'https://www.wikidata.org/wiki/Q369472', 'display_name': 'Computational chemistry', 'level': 1, 'score': 0.3923573}, {'id': 'https://openalex.org/C33923547', 'wikidata': 'https://www.wikidata.org/wiki/Q395', 'display_name': 'Mathematics', 'level': 0, 'score': 0.26115918}, {'id': 'https://openalex.org/C71240020', 'wikidata': 'https://www.wikidata.org/wiki/Q186011', 'display_name': 'Stereochemistry', 'level': 1, 'score': 0.17263651}, {'id': 'https://openalex.org/C178790620', 'wikidata': 'https://www.wikidata.org/wiki/Q11351', 'display_name': 'Organic chemistry', 'level': 1, 'score': 0.10122132}, {'id': 'https://openalex.org/C134306372', 'wikidata': 'https://www.wikidata.org/wiki/Q7754', 'display_name': 'Mathematical analysis', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C138885662', 'wikidata': 'https://www.wikidata.org/wiki/Q5891', 'display_name': 'Philosophy', 'level': 0, 'score': 0.0}, {'id': 'https://openalex.org/C111472728', 'wikidata': 'https://www.wikidata.org/wiki/Q9471', 'display_name': 'Epistemology', 'level': 1, 'score': 0.0}, {'id': 'https://openalex.org/C86803240', 'wikidata': 'https://www.wikidata.org/wiki/Q420', 'display_name': 'Biology', 'level': 0, 'score': 0.0}], 'mesh': [{'descriptor_ui': 'D021281', 'descriptor_name': 'Quantitative Structure-Activity Relationship', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': True}, {'descriptor_ui': 'D018341', 'descriptor_name': 'Receptors, Adrenergic, alpha-2', 'qualifier_ui': 'Q000378', 'qualifier_name': 'metabolism', 'is_major_topic': True}, {'descriptor_ui': 'D018341', 'descriptor_name': 'Receptors, Adrenergic, alpha-2', 'qualifier_ui': 'Q000737', 'qualifier_name': 'chemistry', 'is_major_topic': True}, {'descriptor_ui': 'D030562', 'descriptor_name': 'Databases, Protein', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D006801', 'descriptor_name': 'Humans', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D008958', 'descriptor_name': 'Models, Molecular', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D015394', 'descriptor_name': 'Molecular Structure', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D018341', 'descriptor_name': 'Receptors, Adrenergic, alpha-2', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}, {'descriptor_ui': 'D012984', 'descriptor_name': 'Software', 'qualifier_ui': '', 'qualifier_name': None, 'is_major_topic': False}], 'locations_count': 2, 'locations': [{'is_oa': False, 'landing_page_url': 'https://doi.org/10.1002/minf.201700076', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S150938958', 'display_name': 'Molecular Informatics', 'issn_l': '1868-1743', 'issn': ['1868-1743', '1868-1751'], 'is_oa': False, 'is_in_doaj': False, 'is_core': True, 'host_organization': 'https://openalex.org/P4310320595', 'host_organization_name': 'Wiley', 'host_organization_lineage': ['https://openalex.org/P4310320595'], 'host_organization_lineage_names': ['Wiley'], 'type': 'journal'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}, {'is_oa': False, 'landing_page_url': 'https://pubmed.ncbi.nlm.nih.gov/28815921', 'pdf_url': None, 'source': {'id': 'https://openalex.org/S4306525036', 'display_name': 'PubMed', 'issn_l': None, 'issn': None, 'is_oa': False, 'is_in_doaj': False, 'is_core': False, 'host_organization': 'https://openalex.org/I1299303238', 'host_organization_name': 'National Institutes of Health', 'host_organization_lineage': ['https://openalex.org/I1299303238'], 'host_organization_lineage_names': ['National Institutes of Health'], 'type': 'repository'}, 'license': None, 'license_id': None, 'version': None, 'is_accepted': False, 'is_published': False}], 'best_oa_location': None, 'sustainable_development_goals': [], 'grants': [{'funder': 'https://openalex.org/F4320334789', 'funder_display_name': 'Japan Science and Technology Agency', 'award_id': None}], 'datasets': [], 'versions': [], 'referenced_works_count': 21, 'referenced_works': ['https://openalex.org/W1540105270', 'https://openalex.org/W2005518172', 'https://openalex.org/W2025836881', 'https://openalex.org/W2031372687', 'https://openalex.org/W2032916421', 'https://openalex.org/W2033882981', 'https://openalex.org/W2047524382', 'https://openalex.org/W2060413154', 'https://openalex.org/W2083497194', 'https://openalex.org/W2084276796', 'https://openalex.org/W2097793132', 'https://openalex.org/W2117122232', 'https://openalex.org/W2123913286', 'https://openalex.org/W2128245586', 'https://openalex.org/W2153635508', 'https://openalex.org/W2212449076', 'https://openalex.org/W2217436801', 'https://openalex.org/W2401258374', 'https://openalex.org/W2410846838', 'https://openalex.org/W2433645443', 'https://openalex.org/W2584122919'], 'related_works': ['https://openalex.org/W3185489153', 'https://openalex.org/W2793396277', 'https://openalex.org/W2753230657', 'https://openalex.org/W2746158299', 'https://openalex.org/W2325795844', 'https://openalex.org/W2150562758', 'https://openalex.org/W2059405137', 'https://openalex.org/W2026843845', 'https://openalex.org/W1977382278', 'https://openalex.org/W1969085205'], 'abstract_inverted_index': {'Abstract': [0], 'In': [1], 'drug': [2], 'and': [3, 8, 22, 116, 129, 143], 'material': [4], 'design,': [5], 'the': [6, 12, 54, 59, 65, 86, 100, 110, 114, 130, 140, 157, 166], 'activity': [7, 88, 115], 'property': [9, 90, 117], 'values': [10, 46, 67, 163], 'of': [11, 72, 99, 139], 'designed': [13], 'chemical': [14, 34, 51, 83, 154], 'structures': [15, 52, 57, 84, 155], 'can': [16], 'be': [17, 41], 'predicted': [18, 44, 66], 'by': [19, 96, 123, 135], 'quantitative': [20], 'structure−activity': [21], 'structure−property': [23], 'relationship': [24], '(QSAR/QSPR)': [25], 'models.': [26], 'When': [27], 'a': [28, 78, 93, 105, 124, 136], 'QSAR/QSPR': [29, 94, 167], 'model': [30, 95, 142], 'is': [31, 75, 121, 133], 'applied': [32], 'to': [33, 76, 165], 'structures,': [35], 'its': [36], 'applicability': [37], 'domain': [38], '(AD)': [39], 'must': [40], 'considered.': [42], 'The': [43, 70, 119], 'activity/property': [45, 162], 'are': [47, 61, 68], 'only': [48], 'reliable': [49], 'for': [50, 80, 109], 'inside': [53, 156], 'AD.': [55], 'Chemical': [56], 'outside': [58], 'AD': [60, 111, 120, 141, 158], 'usually': [62], 'neglected,': [63], 'as': [64], 'unreliable.': [69], 'purpose': [71], 'this': [73], 'study': [74], 'develop': [77], 'methodology': [79], 'obtaining': [81], 'novel': [82, 153], 'with': [85], 'desired': [87], 'or': [89], 'based': [91], 'on': [92], 'making': [97], 'use': [98], 'neglected': [101], 'structures.': [102], 'We': [103], 'propose': [104], 'structure': [106, 131], 'modification': [107, 132], 'strategy': [108], 'that': [112, 159], 'considers': [113], 'simultaneously.': [118], 'defined': [122], 'one‐class': [125], 'support': [126], 'vector': [127], 'machine': [128], 'guided': [134], 'partial': [137], 'derivative': [138], 'matched': [144], 'molecular': [145], 'pairs': [146], 'analysis.': [147], 'Three': [148], 'proof‐of‐concept': [149], 'case': [150], 'studies': [151], 'generate': [152], 'exhibit': [160], 'preferable': [161], 'according': [164], 'model.': [168]}, 'cited_by_api_url': 'https://api.openalex.org/works?filter=cites:W2746158299', 'counts_by_year': [{'year': 2024, 'cited_by_count': 1}, {'year': 2020, 'cited_by_count': 2}, {'year': 2019, 'cited_by_count': 1}, {'year': 2018, 'cited_by_count': 1}, {'year': 2017, 'cited_by_count': 1}], 'updated_date': '2024-12-11T04:31:15.306999', 'created_date': '2017-08-31'}